/GSH GSH-H_cc_273_OptFreq

Title:	/GSH GSH-H_cc_273_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303234
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_273_OptFreq
N	-1.734755	-0.791267	2.661018
H	-1.616444	-1.091243	3.616298
C	-2.814472	0.144276	2.394733
H	-3.322448	-0.102180	1.463532
C	-2.308618	1.579000	2.288775
O	-1.684792	1.999429	1.349021
C	-0.876860	-1.375797	1.796712
C	-0.886018	-0.919996	0.326538
O	-0.085241	-2.229195	2.186928
N	0.152035	0.080903	0.101427
H	-1.806708	-0.381353	0.114869
C	-0.857249	-2.131452	-0.604304
H	-0.171581	1.035340	0.179423
H	-0.073553	-2.830373	-0.328449
H	-1.811981	-2.648822	-0.507417
O	-2.627080	2.309874	3.358455
H	-2.276110	3.202921	3.231152
H	-3.537534	0.062862	3.203308
S	-0.641371	-1.549581	-2.308022
H	-0.989000	-2.701884	-2.891315
C	1.504305	-0.026705	0.056053
O	2.215430	0.965110	0.027264
C	2.134877	-1.407317	0.030620
H	1.573053	-2.102337	0.649409
H	2.092857	-1.773173	-0.997930
C	3.588243	-1.349041	0.496545
H	4.201076	-0.811290	-0.227968
H	3.955425	-2.377677	0.570815
C	3.744043	-0.656181	1.859344
H	3.856670	0.419203	1.752785
N	4.992451	-1.199626	2.528753
H	4.832877	-2.175352	2.794016
H	5.786435	-1.161318	1.887958
C	2.560632	-0.936699	2.782991
O	1.771483	-0.105734	3.114170
O	2.521070	-2.237536	3.108249
H	1.604176	-2.454622	3.360813
H	5.234152	-0.673861	3.369919

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.453251
N1	C7	1.350809
N1	H2	1.008238
C3	C5	1.524975
C3	H4	1.088997
C3	H18	1.087769
C5	O16	1.334095
C5	O6	1.203768
C7	C8	1.539237
C7	O9	1.227688
C8	C12	1.528045
C8	N10	1.459461
C8	H11	1.087479
N10	C21	1.357303
N10	H13	1.010822
C12	S19	1.813238
C12	H15	1.090216
C12	H14	1.085710
O16	H17	0.967946
S19	H20	1.337490
C21	C23	1.518011
C21	O22	1.220748
C23	C26	1.527336
C23	H25	1.092489
C23	H24	1.087014
C26	C29	1.536733
C26	H28	1.094729
C26	H27	1.090715
C29	C34	1.527179
C29	N31	1.517222
C29	H30	1.086504
N31	H32	1.023655
N31	H33	1.021027
N31	H38	1.020984
C34	O36	1.341467
C34	O35	1.192870
O36	H37	0.975505

Total SCF energy

	Value	Units
Total Energy	-1406.20559179	Eh
Nuclear Repulsion	1949.13062859	Eh
Electronic Energy	-3355.33622038	Eh
One Electron Energy	-5783.70792109	Eh
Two Electron Energy	2428.37170070	Eh
Potential Energy	-2806.83506036	Eh
Kinetic Energy	1400.62946857	Eh
Virial Ratio	2.00398116
Dispersion correction	-0.083183171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.36405	-4.56416	3.79990
y	-8.07731	6.37264	-1.70467
z	-0.08770	2.62741	2.53970
μ [Debye]			12.39897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20559179	Eh
Final Single Point Energy	-1406.29654881
Nuclear Repulsion	1949.13062859	Eh
Zero point vibrational energy	0.31154432	Eh
Dispersion correction	-0.083183171	Eh


Total enthalpy	-1405.95992001	Eh
Final Gibbs free energy	-1406.02525498	Eh

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